(2S,5S)-5-iodo-2-methyl-1-propylpiperazine

C8H17IN2 — CID 166890530

IUPAC(2S,5S)-5-iodo-2-methyl-1-propylpiperazine
SMILESCCCN1C[C@H](I)NC[C@@H]1C
InChIInChI=1S/C8H17IN2/c1-3-4-11-6-8(9)10-5-7(11)2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyVINOLLUIWRKZDC-JGVFFNPUSA-N
MW268.14 g/mol
LogP1.45
Rot. Bonds2

About (2S,5S)-5-iodo-2-methyl-1-propylpiperazine

(2S,5S)-5-iodo-2-methyl-1-propylpiperazine (PubChem CID 166890530) has the molecular formula C8H17IN2 and a molecular weight of 268.14 g/mol. Its IUPAC name is (2S,5S)-5-iodo-2-methyl-1-propylpiperazine.

Molecular Properties

Compound Name(2S,5S)-5-iodo-2-methyl-1-propylpiperazine
PubChem CID166890530
Molecular FormulaC8H17IN2
Molecular Weight268.14 g/mol
Exact Mass268.04
IUPAC Name(2S,5S)-5-iodo-2-methyl-1-propylpiperazine
SMILESCCCN1C[C@H](I)NC[C@@H]1C
InChIInChI=1S/C8H17IN2/c1-3-4-11-6-8(9)10-5-7(11)2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyVINOLLUIWRKZDC-JGVFFNPUSA-N
XLogP1.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-iodo-2-methyl-1-propylpiperazine?
The IUPAC name of (2S,5S)-5-iodo-2-methyl-1-propylpiperazine (CID 166890530) is (2S,5S)-5-iodo-2-methyl-1-propylpiperazine.
What is the SMILES notation for (2S,5S)-5-iodo-2-methyl-1-propylpiperazine?
The canonical SMILES for (2S,5S)-5-iodo-2-methyl-1-propylpiperazine is CCCN1C[C@H](I)NC[C@@H]1C.
What is the InChIKey of (2S,5S)-5-iodo-2-methyl-1-propylpiperazine?
The InChIKey is VINOLLUIWRKZDC-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H17IN2/c1-3-4-11-6-8(9)10-5-7(11)2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (2S,5S)-5-iodo-2-methyl-1-propylpiperazine?
(2S,5S)-5-iodo-2-methyl-1-propylpiperazine has a molecular weight of 268.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-iodo-2-methyl-1-propylpiperazine is sourced from PubChem (CID 166890530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).